1-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate

C19H27IO4 — CID 91735271

IUPAC1-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate
SMILESCCOC(=O)CCCCCCCCC(=O)OCc1ccc(I)cc1
InChIInChI=1S/C19H27IO4/c1-2-23-18(21)9-7-5-3-4-6-8-10-19(22)24-15-16-11-13-17(20)14-12-16/h11-14H,2-10,15H2,1H3
InChIKeyBOTQKKPOOVEGPS-UHFFFAOYSA-N
MW446.33 g/mol
LogP5.02
Rot. Bonds12

About 1-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate

1-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate (PubChem CID 91735271) has the molecular formula C19H27IO4 and a molecular weight of 446.33 g/mol. Its IUPAC name is 1-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate.

Molecular Properties

Compound Name1-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate
PubChem CID91735271
Molecular FormulaC19H27IO4
Molecular Weight446.33 g/mol
Exact Mass446.10
IUPAC Name1-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate
SMILESCCOC(=O)CCCCCCCCC(=O)OCc1ccc(I)cc1
InChIInChI=1S/C19H27IO4/c1-2-23-18(21)9-7-5-3-4-6-8-10-19(22)24-15-16-11-13-17(20)14-12-16/h11-14H,2-10,15H2,1H3
InChIKeyBOTQKKPOOVEGPS-UHFFFAOYSA-N
XLogP5.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate?
The IUPAC name of 1-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate (CID 91735271) is 1-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate.
What is the SMILES notation for 1-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate?
The canonical SMILES for 1-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate is CCOC(=O)CCCCCCCCC(=O)OCc1ccc(I)cc1.
What is the InChIKey of 1-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate?
The InChIKey is BOTQKKPOOVEGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27IO4/c1-2-23-18(21)9-7-5-3-4-6-8-10-19(22)24-15-16-11-13-17(20)14-12-16/h11-14H,2-10,15H2,1H3.
What are the key properties of 1-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate?
1-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate has a molecular weight of 446.33 g/mol, XLogP of 5.02, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 10-O-[(4-iodophenyl)methyl] decanedioate is sourced from PubChem (CID 91735271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).